Crystallography Open Database

Information card for entry 4327650

Preview

Coordinates	4327650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 B2 Co4 F8 O12 S2
Calculated formula	C22 H4 B2 Co4 F8 O12 S2
SMILES	[Co]12([Co]3([C]1(C[S+](C)C)=[C]23[C]12[Co]3([Co]1([C]=23C[S+](C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Cobalt-Complexed Conjugated Diyne Salts: A Family of Rigid Masked Dielectrophiles. Syntheses, Structures, and Double Nucleophilic Substitutions
Authors of publication	Hani Amouri; M. Gruselle; C. Da Silva; Bernard Malézieux; Roman Andrés; Jacqueline Vaissermann
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	5053 - 5058
a	12.758 ± 0.003 Å
b	13.36 ± 0.003 Å
c	20.494 ± 0.003 Å
α	90°
β	91.44 ± 0.01°
γ	90°
Cell volume	3492 ± 1.2 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.0714
Goodness-of-fit parameter for significantly intense reflections	1.0443
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4327650.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4327650.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327650.cif
61482	2012-07-04	cif/ Adding structures of 4327650 via cif-deposit CGI script.	4327650.cif